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minor updates
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hrushikesh-s committed Sep 30, 2024
1 parent 17f56c9 commit 083b284
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Showing 3 changed files with 14 additions and 4 deletions.
9 changes: 8 additions & 1 deletion src/atomate2/common/flows/phonons.py
Original file line number Diff line number Diff line change
Expand Up @@ -362,6 +362,13 @@ def make(
store_force_constants=self.store_force_constants,
**self.generate_frequencies_eigenvectors_kwargs,
)
phonon_collect.metadata.update(
{
"tag": [
f"mp_id={self.mp_id}",
]
}
)

jobs.append(phonon_collect)

Expand Down Expand Up @@ -440,7 +447,7 @@ def make(
# jobs.append(check_convergenced)

# create a flow including all jobs for a phonon computation
return Flow(jobs, phonon_collect.output)
return Flow(jobs, phonon_collect.output, name=f"{self.mp_id}_{self.name}_pheasy")

@property
@abstractmethod
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1 change: 1 addition & 0 deletions src/atomate2/common/jobs/phonons.py
Original file line number Diff line number Diff line change
Expand Up @@ -562,6 +562,7 @@ def run_phonon_displacements(
"forces": [],
"uuids": [],
"dirs": [],
"displaced_structures": []
}
phonon_job_kwargs = {}
if prev_dir is not None and prev_dir_argname is not None:
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8 changes: 5 additions & 3 deletions src/atomate2/forcefields/flows/phonons.py
Original file line number Diff line number Diff line change
Expand Up @@ -11,6 +11,8 @@
CHGNetStaticMaker,
ForceFieldRelaxMaker,
ForceFieldStaticMaker,
MACERelaxMaker,
MACEStaticMaker
)


Expand Down Expand Up @@ -119,13 +121,13 @@ class PhononMaker(BasePhononMaker):
get_supercell_size_kwargs: dict = field(default_factory=dict)
use_symmetrized_structure: Literal["primitive", "conventional"] | None = None
bulk_relax_maker: ForceFieldRelaxMaker | None = field(
default_factory=lambda: CHGNetRelaxMaker(relax_kwargs={"fmax": 0.00001})
default_factory=lambda: MACERelaxMaker(relax_kwargs={"fmax": 0.00001})
)
static_energy_maker: ForceFieldStaticMaker | None = field(
default_factory=CHGNetStaticMaker
default_factory=MACEStaticMaker
)
phonon_displacement_maker: ForceFieldStaticMaker = field(
default_factory=CHGNetStaticMaker
default_factory=MACEStaticMaker
)
create_thermal_displacements: bool = False
generate_frequencies_eigenvectors_kwargs: dict = field(default_factory=dict)
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